λ1-copper(1+) ion tetrakis(acetonitrile) trifluoromethanesulfonate

• ChemBase ID: 140521
• Molecular Formular: C9H12CuF3N4O3S
• Molecular Mass: 376.8227896
• Monoisotopic Mass: 375.98781842
• SMILES: CC#N.CC#N.CC#N.CC#N.C(F)(F)(F)S(=O)(=O)[O-].[Cu+]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CC#N.CC#N.CC#N.CC#N.[Cu+]
• InChI: InChI=1S/4C2H3N.CHF3O3S.Cu/c4*1-2-3;2-1(3,4)8(5,6)7;/h4*1H3;(H,5,6,7);/q;;;;;+1/p-1
• InChIKey: NOBZSXGFNYRDMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-copper(1+) ion tetrakis(acetonitrile) trifluoromethanesulfonate
• IUPAC Traditional name: λ^1-copper(1+) ion tetrakis(acetonitrile) triflate
• Synonyms: Tetrakisacetonitrile copper(I) triflate; 三氟甲磺酸四乙氰铜

Database IDs

• MDL Number: MFCD10566992
• PubChem SID: 162234765
• PubChem CID: 15826645

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 3

Product Information

• Linear Formula: Cu(NCCH3)4 · CF3SO3

DETAILS

Sigma Aldrich - 685038

Packaging
1, 5 g in glass bottle